5991 -OEChem-04252400463D 46 49 0 1 0 0 0 0 0999 V2000 -4.6386 0.7554 -1.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2927 0.2345 -0.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 0.3876 -0.5904 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5687 -0.7806 0.1613 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0661 -0.8643 -0.1173 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7375 0.1400 -0.2097 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6102 0.4559 0.3603 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6073 1.7016 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4468 -1.9816 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 1.6968 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8704 -1.4017 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 -2.0468 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0889 0.3105 -2.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1258 0.3961 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0537 -2.1623 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7934 -0.8471 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0856 0.5812 1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 1.5682 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1933 -0.8862 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 1.5150 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9386 0.2882 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 0.9396 2.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6751 -0.6191 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 -0.9951 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 0.5358 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 1.8701 0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0325 2.5574 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4047 -2.7493 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 -2.4503 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 1.7711 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2982 2.6144 0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3021 -1.7048 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5249 -1.8161 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 -2.9874 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 -1.9109 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0457 0.3255 -2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5373 -0.5936 -2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 1.1672 -2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -2.5875 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 -2.8639 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5334 0.4229 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4432 2.5489 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6974 -1.8487 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8649 2.4390 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6188 1.2575 3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5693 -0.6970 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 41 1 0 0 0 0 2 21 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 17 22 3 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 5991 > 0.6 > 1 > 19 1 -0.68 14 -0.14 15 0.14 16 -0.14 17 -0.2 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 -0.18 41 0.4 42 0.15 43 0.15 44 0.15 45 0.18 46 0.45 6 0.48 7 0.14 > 1.4 > 8 1 1 acceptor 1 1 donor 1 2 donor 1 22 hydrophobe 5 3 4 6 9 11 rings 6 14 16 18 19 20 21 rings 6 3 4 5 7 8 10 rings 6 5 7 12 14 15 16 rings > 22 > 5 > 0 > 0 > 0 > 0 > 1 > 9 > 0000176700000001 > 75.3654 > 40.689 > 10498660 4 18334565854482978588 10616163 171 18412261769892000550 10906281 52 18268729332496851400 10967382 1 18409163299196382730 11132069 177 18260823830106114581 11315181 36 17846777438100329984 11552529 35 18058445585631877095 11578080 2 16952518088400902894 11796584 16 15123796154675551020 12107183 9 17697047933183828707 12236239 1 17917992754997443209 12403259 415 18260540148118003532 12403814 3 17531241756051219503 12633257 1 18411416168188185458 12644460 14 18260827060354363322 12788726 201 17059505002047033793 128620 24 17385724690407290772 13140716 1 18264499557760559337 13224815 77 18408318891198213202 13675066 3 17749393654488776519 14790565 3 18338806709892665688 15163728 17 15481289097577292713 15183329 4 18408605830407435614 15196674 1 18337388339818468438 15209289 33 18341332270467662817 15209294 21 18059584555192331817 15309172 13 18409451371427638915 15536298 74 18341610425830279326 15788980 27 17749105603943632888 16945 1 18265320738190372627 17349148 13 18114176445825312880 1813 80 17530976782159466655 18186145 218 18409161126111612646 19489759 90 15410896249631894657 19591789 44 18193273216009210722 200 152 17918273168974754922 21033648 29 17968079933063946356 21267235 1 18338240469814837151 21623110 236 18263368155990106261 23402539 116 18410566319162361766 23402655 69 18201721773563375622 23559900 14 18341325700027887232 335352 9 18410007719541319564 34934 24 18335695014618288215 350125 39 18408603674022772468 3545911 37 18408602569419241710 3680242 22 18335416829913620042 4214541 1 18412824715549947695 474 4 18408605889666299408 5104073 3 18339077194179428906 542803 24 17561084709247609168 59755656 215 18335983078396721054 633830 44 18202282537272954908 9709674 26 18410014338397756278 > 441.01 10.64 2.03 1.22 7.18 0.55 -0.05 -1.94 -1.01 0.21 -0.15 -1.94 -0.33 -0.49 > 961.464 > 238.8 > 2 5 10 $$$$